data_3WT
# 
_chem_comp.id                                    3WT 
_chem_comp.name                                  "(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H21 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-12-01 
_chem_comp.pdbx_modified_date                    2023-11-03 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        203.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3WT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4X1Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
3WT N   N3  N 0 1 N N N Y Y N 10.295 88.035 104.942 0.545  1.821  0.425  N3  3WT 1  
3WT C20 C20 C 0 1 N N R Y N N 10.493 88.056 102.363 -0.548 -0.342 0.778  C20 3WT 2  
3WT C21 C21 C 0 1 N N S N N N 8.144  87.070 103.722 1.803  -0.224 -0.060 C21 3WT 3  
3WT CA  C19 C 0 1 N N S Y N N 9.687  87.469 103.610 0.430  0.450  -0.092 C19 3WT 4  
3WT C26 C26 C 0 1 N N N Y N N 9.772  88.459 101.075 -1.893 0.384  0.825  C26 3WT 5  
3WT C   C27 C 0 1 N N N Y N Y 10.593 88.256 99.821  -2.481 0.444  -0.561 C27 3WT 6  
3WT O5  O5  O 0 1 N N N N N N 11.350 89.123 102.768 -0.730 -1.646 0.224  O5  3WT 7  
3WT O   O6  O 0 1 N N N Y N Y 11.423 87.364 99.759  -1.948 -0.149 -1.469 O6  3WT 8  
3WT C23 C23 C 0 1 N N N N N N 7.935  85.583 104.006 2.813  0.642  -0.816 C23 3WT 9  
3WT C24 C24 C 0 1 N N N N N N 8.068  85.211 105.469 4.210  0.032  -0.678 C24 3WT 10 
3WT C22 C22 C 0 1 N N N N N N 7.052  87.641 102.821 1.711  -1.599 -0.725 C22 3WT 11 
3WT C25 C25 C 0 1 N N N N N N 11.252 87.076 105.502 1.039  1.822  1.808  C25 3WT 12 
3WT C28 C28 C 0 1 N N N N N N 12.741 88.829 102.686 -0.980 -2.662 1.197  C28 3WT 13 
3WT H23 H23 H 0 1 N N N Y N N 11.160 87.234 102.064 -0.147 -0.430 1.788  H23 3WT 14 
3WT H24 H24 H 0 1 N N N N N N 7.883  87.517 104.693 2.126  -0.341 0.974  H24 3WT 15 
3WT HA  H29 H 0 1 N N N Y N N 10.125 86.460 103.635 0.062  0.479  -1.118 H29 3WT 16 
3WT H30 H30 H 0 1 N N N Y N N 9.507  89.524 101.146 -2.574 -0.153 1.486  H30 3WT 17 
3WT H31 H31 H 0 1 N N N Y N N 8.855  87.858 100.989 -1.747 1.397  1.201  H31 3WT 18 
3WT H40 H40 H 0 1 N N N N N N 6.926  85.305 103.669 2.538  0.686  -1.869 H40 3WT 19 
3WT H41 H41 H 0 1 N N N N N N 8.683  85.013 103.435 2.814  1.648  -0.397 H41 3WT 20 
3WT H42 H42 H 0 1 N N N N N N 7.905  84.130 105.589 4.485  -0.013 0.375  H42 3WT 21 
3WT H43 H43 H 0 1 N N N N N N 9.077  85.471 105.823 4.209  -0.975 -1.097 H43 3WT 22 
3WT H44 H44 H 0 1 N N N N N N 7.320  85.762 106.057 4.930  0.649  -1.217 H44 3WT 23 
3WT H45 H45 H 0 1 N N N N N N 6.081  87.207 103.101 1.074  -2.250 -0.127 H45 3WT 24 
3WT H46 H46 H 0 1 N N N N N N 7.013  88.734 102.940 1.287  -1.492 -1.724 H46 3WT 25 
3WT H47 H47 H 0 1 N N N N N N 7.275  87.394 101.773 2.708  -2.034 -0.799 H47 3WT 26 
3WT H49 H49 H 0 1 N N N N N N 11.673 87.480 106.435 1.115  2.849  2.166  H49 3WT 27 
3WT H50 H50 H 0 1 N N N N N N 10.738 86.126 105.713 0.347  1.267  2.441  H50 3WT 28 
3WT H51 H51 H 0 1 N N N N N N 12.062 86.902 104.779 2.021  1.351  1.844  H51 3WT 29 
3WT H52 H52 H 0 1 N N N N N N 13.321 89.703 103.016 -0.181 -2.661 1.938  H52 3WT 30 
3WT H53 H53 H 0 1 N N N N N N 12.973 87.970 103.333 -1.933 -2.466 1.690  H53 3WT 31 
3WT H54 H54 H 0 1 N N N N N N 13.004 88.586 101.646 -1.019 -3.635 0.706  H54 3WT 32 
3WT H   H1  H 0 1 N Y N Y Y N 10.763 88.898 104.752 1.135  2.383  -0.170 H1  3WT 33 
3WT OXT OXT O 0 1 N Y N Y N Y ?      ?      ?       -3.597 1.154  -0.788 OXT 3WT 34 
3WT HXT H2  H 0 1 N Y N Y N Y ?      ?      ?       -3.936 1.162  -1.693 H2  3WT 35 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
3WT O   C   DOUB N N 1  
3WT C   C26 SING N N 2  
3WT C26 C20 SING N N 3  
3WT C20 O5  SING N N 4  
3WT C20 CA  SING N N 5  
3WT C28 O5  SING N N 6  
3WT C22 C21 SING N N 7  
3WT CA  C21 SING N N 8  
3WT CA  N   SING N N 9  
3WT C21 C23 SING N N 10 
3WT C23 C24 SING N N 11 
3WT N   C25 SING N N 12 
3WT C20 H23 SING N N 13 
3WT C21 H24 SING N N 14 
3WT CA  HA  SING N N 15 
3WT C26 H30 SING N N 16 
3WT C26 H31 SING N N 17 
3WT C23 H40 SING N N 18 
3WT C23 H41 SING N N 19 
3WT C24 H42 SING N N 20 
3WT C24 H43 SING N N 21 
3WT C24 H44 SING N N 22 
3WT C22 H45 SING N N 23 
3WT C22 H46 SING N N 24 
3WT C22 H47 SING N N 25 
3WT C25 H49 SING N N 26 
3WT C25 H50 SING N N 27 
3WT C25 H51 SING N N 28 
3WT C28 H52 SING N N 29 
3WT C28 H53 SING N N 30 
3WT C28 H54 SING N N 31 
3WT N   H   SING N N 32 
3WT C   OXT SING N N 33 
3WT OXT HXT SING N N 34 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
3WT SMILES           ACDLabs              12.01 "O=C(O)CC(OC)C(NC)C(C)CC"                                                                                 
3WT InChI            InChI                1.03  "InChI=1S/C10H21NO3/c1-5-7(2)10(11-3)8(14-4)6-9(12)13/h7-8,10-11H,5-6H2,1-4H3,(H,12,13)/t7-,8+,10-/m0/s1" 
3WT InChIKey         InChI                1.03  GHCBYDBRCQYPPL-XKSSXDPKSA-N                                                                               
3WT SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC)[C@@H](CC(O)=O)OC"                                                                    
3WT SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC)[CH](CC(O)=O)OC"                                                                        
3WT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)NC"                                                                   
3WT SMILES           "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(CC(=O)O)OC)NC"                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
3WT "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid" 
3WT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3WT "Create component" 2014-12-01 RCSB 
3WT "Initial release"  2015-03-25 RCSB 
3WT "Modify backbone"  2023-11-03 PDBE 
# 
